GENERAL INFO

Title: 000226784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -760.326416107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5894 0.6485 -1.0816 1.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5947 -108.5224 -102.6102 1.2311 6.3225 4.6047

JOB |

Energies

Energy Value Units
SCF Done: -760.326399401 Eh
Zero-point correction 0.200227 Eh
Thermal correction to Energy 0.214484 Eh
Thermal correction to Enthalpy 0.215428 Eh
Thermal correction to Gibbs Free Energy 0.155781 Eh
Sum of electronic and zero-point Energies -760.126172 Eh
Sum of electronic and thermal Energies -760.111915 Eh
Sum of electronic and thermal Enthalpies -760.110971 Eh
Sum of electronic and thermal Free Energies -760.170619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6066 -1.2525 -0.0258 1.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2023 -107.8265 -102.7013 4.3065 -6.0870 -5.3508

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